N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide

C24H22ClN3O6S — CID 168752834

IUPACN-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide
SMILESCOc1cc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc(CO)c1CO
InChIInChI=1S/C24H22ClN3O6S/c1-33-21-12-16(11-17(13-29)20(21)14-30)22(28-35(31,32)19-9-7-18(25)8-10-19)24-27-26-23(34-24)15-5-3-2-4-6-15/h2-12,22,28-30H,13-14H2,1H3
InChIKeyWXDMAOKKPBFWJL-UHFFFAOYSA-N
MW515.98 g/mol
LogP3.45
Rot. Bonds9

About N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide

N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide (PubChem CID 168752834) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide
PubChem CID168752834
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC NameN-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide
SMILESCOc1cc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc(CO)c1CO
InChIInChI=1S/C24H22ClN3O6S/c1-33-21-12-16(11-17(13-29)20(21)14-30)22(28-35(31,32)19-9-7-18(25)8-10-19)24-27-26-23(34-24)15-5-3-2-4-6-15/h2-12,22,28-30H,13-14H2,1H3
InChIKeyWXDMAOKKPBFWJL-UHFFFAOYSA-N
XLogP3.45
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757
4-methoxy-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710992
3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 92700767
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 20960141
3,4-dimethyl-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 20960148
N-[(R)-(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 92711167
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
4-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 110322095
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 166175665
N-[bis(3,4-dimethoxyphenyl)methyl]-4-chlorobenzenesulfonamide
CID 2316867
N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxybenzamide
CID 28814350

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide (CID 168752834) is N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide is COc1cc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc(CO)c1CO.
What is the InChIKey of N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide?
The InChIKey is WXDMAOKKPBFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-33-21-12-16(11-17(13-29)20(21)14-30)22(28-35(31,32)19-9-7-18(25)8-10-19)24-27-26-23(34-24)15-5-3-2-4-6-15/h2-12,22,28-30H,13-14H2,1H3.
What are the key properties of N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide?
N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide has a molecular weight of 515.98 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 168752834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).